2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine

C18H17ClN6O3 — CID 137105709

IUPAC2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
SMILESCOc1ccc([C@H](O)/C(=N/N=C(N)N)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C18H17ClN6O3/c1-28-11-5-2-9(3-6-11)16(26)14(24-25-18(20)21)15-17(27)23-13-8-10(19)4-7-12(13)22-15/h2-8,16,26H,1H3,(H,23,27)(H4,20,21,25)/b24-14+/t16-/m0/s1
InChIKeyKQPPUPMTOPQPIZ-GCMSVZMUSA-N
MW400.83 g/mol
LogP1.30
Rot. Bonds5

About 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine

2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine (PubChem CID 137105709) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
PubChem CID137105709
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC Name2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
SMILESCOc1ccc([C@H](O)/C(=N/N=C(N)N)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C18H17ClN6O3/c1-28-11-5-2-9(3-6-11)16(26)14(24-25-18(20)21)15-17(27)23-13-8-10(19)4-7-12(13)22-15/h2-8,16,26H,1H3,(H,23,27)(H4,20,21,25)/b24-14+/t16-/m0/s1
InChIKeyKQPPUPMTOPQPIZ-GCMSVZMUSA-N
XLogP1.30
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-1H-quinoxalin-2-one
CID 92542658
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
CID 137105798
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
CID 136756969
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
methyl N-[(Z)-[2-(4-acetamidophenyl)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]carbamate
CID 136632871
N-[4-[(2Z)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 136632912
N-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 135615102
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
CID 136774473
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine (CID 137105709) is 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine is COc1ccc([C@H](O)/C(=N/N=C(N)N)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine?
The InChIKey is KQPPUPMTOPQPIZ-GCMSVZMUSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-28-11-5-2-9(3-6-11)16(26)14(24-25-18(20)21)15-17(27)23-13-8-10(19)4-7-12(13)22-15/h2-8,16,26H,1H3,(H,23,27)(H4,20,21,25)/b24-14+/t16-/m0/s1.
What are the key properties of 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine?
2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine has a molecular weight of 400.83 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine is sourced from PubChem (CID 137105709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).